منابع مشابه
Mixed Ramp-Gaussian Basis Sets.
We discuss molecular orbital basis sets that contain both Gaussian and polynomial (ramp) functions. We show that, by modeling ramp-Gaussian products as sums of ramps, all of the required one- and two-electron integrals can be computed quickly and accurately. To illustrate our approach, we construct R-31+G, a mixed ramp-Gaussian basis in which the core basis functions of the 6-31+G basis are rep...
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Algorithms for the efficient calculation of two-electron integrals in the newly developed mixed ramp-Gaussian basis sets are presented, alongside a Fortran90 implementation of these algorithms, RampItUp. These new basis sets have significant potential to (1) give some speed-up (estimated at up to 20% for large molecules in fully optimised code) to general-purpose Hartree-Fock (HF) and density f...
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A pplications written for the embedded domain must perform under the constraints of limited memory and limited energy. While these constraints have always existed, current trends, such as mobile computing and ubiquitous computing, bring more and more complex applications to the embedded domain, making performance, or speed of execution, an important factor as well. For instance, we are now able...
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In [BS2] we introduced a technique to construct information sets for every semisimple abelian code by means of its defining set. This construction is a non trivial generalization of that given by H. Imai [Im] in the case of binary two-dimensional cyclic (TDC) codes. On the other hand, S. Sakata [Sak] showed a method for constructing information sets for binary TDC codes based on the computation...
متن کاملPotential-Density Basis Sets for Galactic Disks
A class of complete potential-density basis sets in cylindrical (R,φ, z) coordinates is presented. This class is suitable for stability studies of galactic disks in three dimensions and includes basis sets tailored for disks with vertical density profiles that are exponential (e−|z|/z0), Gaussian (e−(z/z0) 2 ) or locally isothermal ( sech(z/z0) ). The basis sets are non-discrete and non-biortho...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2014
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct500615m